Currently also: Chief Informatics and Technology Officer (CITO) at Pangea Botanica, London/UK and Berlin/Germany
Previous positions:
Director Digital Chemistry at NUVISAN Berlin
Associate Director Computational ADME and Safety (Clinical Pharmacology & Safety Sciences/Data Science and Artificial Intelligence - CPSS/DSAI) at AstraZeneca Cambridge
Co-founder of Healx Ltd.
Co-founder of PharmEnable Ltd.
- Committed to developing new life science data analysis methods (AI/ML/data science) and their application, primarily related to chemical biology, drug discovery and in silico toxicology
- Expertise comprises data ranging from chemical structure and gene expression data to phenotypic readouts and preclinical information, applied to both efficacy- and safety/tox-related questions
- Collaborating with academic research groups, as well as pharmaceutical, chemical, and consumer goods companies (Eli Lilly, AstraZeneca, GSK, BASF, Johnson&Johnson/Janssen, Unilever, ...)
- Co-founder/founding CTO and current SAB member of Healx Ltd. (data-driven drug repurposing for rare diseases, and beyond); co-founder of PharmEnable Ltd.; SAB member of Lhasa Ltd. (toxicology and metabolism prediction) and Cresset Ltd.
- Coordinator of the Computational & In Silico Toxicology Specialty Section of the British Toxicology Society (BTS)
- Steering Committee Member of the Cambridge Alliance on Medicines Safety (CAMS)
- Currently leading a group of ca. 15 PhD students, postdocs, project students and visitors at the Centre for Molecular Informatics at the University of Cambridge, https://www-cmi.ch.cam.ac.uk/centre-molecular-informatics
Publications
Concordance analysis of microarray studies identifies representative gene expression changes in Parkinson's disease: a comparison of 33 human and animal studies
BMC Neurology
(2017)
17
58
(doi: 10.1186/s12883-017-0838-x)
3D proteochemometrics: Using three-dimensional information of proteins and ligands to address aspects of the selectivity of serine proteases
RSC Medicinal Chemistry
(2017)
8
1037
(doi: 10.1039/c6md00701e)
Toward Understanding the Cold, Hot, and Neutral Nature of Chinese Medicines Using in Silico Mode-of-Action Analysis
Journal of Chemical Information and Modeling
(2017)
57
468
(doi: 10.1021/acs.jcim.6b00725)
Improving Screening Efficiency through Iterative Screening Using Docking and Conformal Prediction
J Chem Inf Model
(2017)
57
439
(doi: 10.1021/acs.jcim.6b00532)
A fragment profiling approach to inhibitors of the orphan $\textit{M. tuberculosis}$ P450 CYP144A1
Biochemistry
(2017)
56
1559
(doi: 10.1021/acs.biochem.6b00954)
Cancer Cell Line Profiler (CCLP): a webserver for the prediction of compound activity across the NCI60 panel
(2017)
105478
(doi: 10.1101/105478)
Neighbours of cancer-related proteins have key influence on pathogenesis and could increase the drug target space for anticancer therapies.
Npj Systems Biology and Applications
(2017)
3
2
(doi: 10.1038/s41540-017-0003-6)
Modelling compound cytotoxicity using conformal prediction and PubChem HTS data.
Toxicology Research
(2017)
6
73
(doi: 10.1039/c6tx00252h)
$\textit{In silico}$ target prediction for elucidating the mode of action of herbicides including prospective validation.
Journal of Molecular Graphics and Modelling
(2017)
71
70
(doi: 10.1016/j.jmgm.2016.10.021)
Rational design and evaluation of multi-target ligands at A1R, A2AR and PDE10A with therapeutic potential for neurodegenerative diseases
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2017)
254
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